4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid

C18H24FN3O3S — CID 68842483

IUPAC4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESCSCCC1NC2(CCN(C(=O)O)CC2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C18H24FN3O3S/c1-26-11-6-15-16(23)22(12-13-2-4-14(19)5-3-13)18(20-15)7-9-21(10-8-18)17(24)25/h2-5,15,20H,6-12H2,1H3,(H,24,25)
InChIKeyLWBKPFPCHMSRIC-UHFFFAOYSA-N
MW381.47 g/mol
LogP2.35
Rot. Bonds5

About 4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid

4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid (PubChem CID 68842483) has the molecular formula C18H24FN3O3S and a molecular weight of 381.47 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
PubChem CID68842483
Molecular FormulaC18H24FN3O3S
Molecular Weight381.47 g/mol
Exact Mass381.15
IUPAC Name4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESCSCCC1NC2(CCN(C(=O)O)CC2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C18H24FN3O3S/c1-26-11-6-15-16(23)22(12-13-2-4-14(19)5-3-13)18(20-15)7-9-21(10-8-18)17(24)25/h2-5,15,20H,6-12H2,1H3,(H,24,25)
InChIKeyLWBKPFPCHMSRIC-UHFFFAOYSA-N
XLogP2.35
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid (CID 68842483) is 4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid is CSCCC1NC2(CCN(C(=O)O)CC2)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is LWBKPFPCHMSRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O3S/c1-26-11-6-15-16(23)22(12-13-2-4-14(19)5-3-13)18(20-15)7-9-21(10-8-18)17(24)25/h2-5,15,20H,6-12H2,1H3,(H,24,25).
What are the key properties of 4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 381.47 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 68842483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).